8QRJ

LCC-ICCG PETase mutant H218Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8731
Spacegroup name	C 2 2 21
Unit cell lengths	81.900, 94.510, 80.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 1.420
R-factor	0.1676
Rwork	0.167
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.826
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	6.350	1.460
High resolution limit [Å]	1.420	4.490	1.420
Rmerge	0.099	0.039	0.894
Rmeas	0.130	0.051	1.175
Number of reflections	93953	2001	6863
<I/σ(I)>	4.65
Completeness [%]	82.0
Redundancy	1.77
CC(1/2)	0.994	0.996	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.3	289	20% PEG 3350, 0.2 M Na-formate pH=7.3